1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene

C17H19ClOS — CID 79217300

IUPAC1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
SMILESCSc1ccccc1C(Cl)c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H19ClOS/c1-12(2)19-14-10-8-13(9-11-14)17(18)15-6-4-5-7-16(15)20-3/h4-12,17H,1-3H3
InChIKeyFVIOMGUYJCCXBG-UHFFFAOYSA-N
MW306.86 g/mol
LogP5.52
Rot. Bonds5

About 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene

1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene (PubChem CID 79217300) has the molecular formula C17H19ClOS and a molecular weight of 306.86 g/mol. Its IUPAC name is 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
PubChem CID79217300
Molecular FormulaC17H19ClOS
Molecular Weight306.86 g/mol
Exact Mass306.08
IUPAC Name1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
SMILESCSc1ccccc1C(Cl)c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H19ClOS/c1-12(2)19-14-10-8-13(9-11-14)17(18)15-6-4-5-7-16(15)20-3/h4-12,17H,1-3H3
InChIKeyFVIOMGUYJCCXBG-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.86
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene
CID 79218072
1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
CID 79217227
1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene
CID 107099070
1-[chloro-(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzene
CID 61085205
1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene
CID 63432827
2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217642
2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene
CID 106862927
N-methyl-1-(2-methylsulfanylphenyl)-1-(3-propan-2-yloxyphenyl)methanamine
CID 105019109
4-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methoxybenzene
CID 63432686
1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene
CID 79217010
[(2-methylsulfanylphenyl)-(5-propan-2-yloxy-3-pyridinyl)methyl]hydrazine
CID 105330517
2-bromo-5-[chloro-(4-propan-2-yloxyphenyl)methyl]thiophene
CID 63432334

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene?
The IUPAC name of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene (CID 79217300) is 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene?
The canonical SMILES for 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene is CSc1ccccc1C(Cl)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene?
The InChIKey is FVIOMGUYJCCXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClOS/c1-12(2)19-14-10-8-13(9-11-14)17(18)15-6-4-5-7-16(15)20-3/h4-12,17H,1-3H3.
What are the key properties of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene?
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene has a molecular weight of 306.86 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene is sourced from PubChem (CID 79217300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).